5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide

C34H27FN4O5 — CID 175460819

IUPAC5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1)c1cn(CC2CCOC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H27FN4O5/c35-23-7-5-22(6-8-23)26-18-39(17-21-14-16-42-20-21)19-27(31(26)40)34(41)37-24-9-11-25(12-10-24)43-30-13-15-36-33-32(30)44-29-4-2-1-3-28(29)38-33/h1-13,15,18-19,21H,14,16-17,20H2,(H,36,38)(H,37,41)
InChIKeyPZFWFEHPVVZBQR-UHFFFAOYSA-N
MW590.61 g/mol
LogP6.98
Rot. Bonds7

About 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide

5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide (PubChem CID 175460819) has the molecular formula C34H27FN4O5 and a molecular weight of 590.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
PubChem CID175460819
Molecular FormulaC34H27FN4O5
Molecular Weight590.61 g/mol
Exact Mass590.20
IUPAC Name5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1)c1cn(CC2CCOC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H27FN4O5/c35-23-7-5-22(6-8-23)26-18-39(17-21-14-16-42-20-21)19-27(31(26)40)34(41)37-24-9-11-25(12-10-24)43-30-13-15-36-33-32(30)44-29-4-2-1-3-28(29)38-33/h1-13,15,18-19,21H,14,16-17,20H2,(H,36,38)(H,37,41)
InChIKeyPZFWFEHPVVZBQR-UHFFFAOYSA-N
XLogP6.98
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 175460822
5-(4-fluorophenyl)-N-(6-methyl-3-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300479
N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198321
N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198296
2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide
CID 175460817
N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198028
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129110706
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluorophenyl)-1-(oxan-4-yl)-4-oxopyridine-3-carboxamide
CID 139336947
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300293
N-[6-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]pyridazin-3-yl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135107
N-[4-[2-amino-5-[3-methoxy-4-[(3R)-1-(oxetan-3-ylmethyl)-2-oxopyrrolidin-3-yl]oxyphenyl]-3-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
CID 164578932
N-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135695

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide (CID 175460819) is 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1)c1cn(CC2CCOC2)cc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide?
The InChIKey is PZFWFEHPVVZBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN4O5/c35-23-7-5-22(6-8-23)26-18-39(17-21-14-16-42-20-21)19-27(31(26)40)34(41)37-24-9-11-25(12-10-24)43-30-13-15-36-33-32(30)44-29-4-2-1-3-28(29)38-33/h1-13,15,18-19,21H,14,16-17,20H2,(H,36,38)(H,37,41).
What are the key properties of 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide?
5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide has a molecular weight of 590.61 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 175460819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).